Molecule card · MolClass #92883

AZM904

AZM904: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92883
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Canonical SMILES: [H]C1(N)(CCCN(C1)c3c(cccc3(c2ccncc2))C=C4C(=O)NC(=O)S4)
Standard InChI: InChI=1S/C20H20N4O2S/c21-15-4-2-10-24(12-15)18-14(11-17-19(25)23-20(26)27-17)3-1-5-16(18)13-6-8-22-9-7-13/h1,3,5-9,11,15H,2,4,10,12,21H2,(H,23,25,26)/b17-11-/t15-/m1/s1
Stored Murcko scaffold: n1ccc(cc1)-c2cccc(C=C3S[CH]N[CH]3)c2N4CCCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.255; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM904